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At least 73 records · Page 4

Generalizable Web User Interface for Scalable and Streamlined Deployment of Building Energy Management Systems in Small and Medium-Sized Commercial Buildings

Small and medium-sized commercial buildings (SMCBs) comprise 94% of US commercial buildings yet face significant barriers to implementing building energy management systems despite advances in smart device technology. Existing solutions present critical limitations: cloud-based API solutions simplify deployment but create vendor lock-in constraints; commercial integrated software solutions ensure compatibility via standardized protocols but require substantial cost and technical expertise; open-source IoT platforms offer cost-effective vendor independence but provide insufficient standardized protocol support for commercial building automation. This research presents a generalizable web user interface framework that bridges the gap between evolving smart device capabilities and lagging software infrastructure for SMCBs. The proposed system integrates VOLTTRON open-source middleware with an automated configuration converter that transforms unified specifications written in YAML, a human-readable data-serialization format, into system-specific files, streamlining manual setup processes. The vendor-agnostic architecture supports industry-standard protocols (BACnet and Modbus) and semantic building models while providing adaptive web interfaces that dynamically adjust to various building configurations. Demonstrations through simulation-based testing and a field deployment show automatic interface adaptation across heterogeneous HVAC systems and multizone monitoring. The automated configuration converter also substantially reduces labor-intensive setup.

Chung, Jihoon [ORNL] (ORCID:0000000184880815)

Automated annotation of scientific texts for ML-based keyphrase extraction and validation

Advanced omics technologies and facilities generate a wealth of valuable data daily; however, the data often lack the essential metadata required for researchers to find, curate, and search them effectively. The lack of metadata poses a significant challenge in the utilization of these data sets. Machine learning (ML)–based metadata extraction techniques have emerged as a potentially viable approach to automatically annotating scientific data sets with the metadata necessary for enabling effective search. Text labeling, usually performed manually, plays a crucial role in validating machine-extracted metadata. However, manual labeling is time-consuming and not always feasible; thus, there is a need to develop automated text labeling techniques in order to accelerate the process of scientific innovation. This need is particularly urgent in fields such as environmental genomics and microbiome science, which have historically received less attention in terms of metadata curation and creation of gold-standard text mining data sets. In this paper, we present two novel automated text labeling approaches for the validation of ML-generated metadata for unlabeled texts, with specific applications in environmental genomics. Our techniques show the potential of two new ways to leverage existing information that is only available for select documents within a corpus to validate ML models, which can then be used to describe the remaining documents in the corpus. The first technique exploits relationships between different types of data sources related to the same research study, such as publications and proposals. The second technique takes advantage of domain-specific controlled vocabularies or ontologies. In this paper, we detail applying these approaches in the context of environmental genomics research for ML-generated metadata validation. Our results show that the proposed label assignment approaches can generate both generic and highly specific text labels for the unlabeled texts, with up to 44% of the labels matching with those suggested by a ML keyword extraction algorithm.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION

Bayesian stability and force modeling for uncertain machining processes

Accurately simulating machining operations requires knowledge of the cutting force model and system frequency response. However, this data is collected using specialized instruments in an ex-situ manner. Bayesian statistical methods instead learn the system parameters using cutting test data, but to date, these approaches have only considered milling stability. This paper presents a physics-based Bayesian framework which incorporates both spindle power and milling stability. Initial probabilistic descriptions of the system parameters are propagated through a set of physics functions to form probabilistic predictions about the milling process. The system parameters are then updated using automatically selected cutting tests to reduce parameter uncertainty and identify more productive cutting conditions, where spindle power measurements are used to learn the cutting force model. The framework is demonstrated through both numerical and experimental case studies. Results show that the approach accurately identifies both the system natural frequency and cutting force model.

42 ENGINEERING

SolarSTARTS: Solar-Assisted State-Aware and ResilienT infrastructure System

This final technical report provides a description and results of the design, development, testing, and validation of the Automated Resilience Management System (ARMS) solution, which integrates different systems to collect, store and process relevant information from the power distribution system to automatically manage the operation of multiple energy assets to enhance the resilience of the power grid against high-impact physical incidents (e.g., hurricanes) and cyber threats. The developed solution comprises a suite of novel AI-based algorithms designed to first detect, locate, and classify anomalies by collecting and analyzing data from multiple monitoring and control devices

14 SOLAR ENERGY

Test and Validate Distributed Coaxial Cable Sensors for in situ Condition Monitoring of Coal-Fired Boiler Tubes

This project aims to test, validate, and advance the technology readiness level (from TRL5 to TRL7) of a novel low-cost distributed stainless-steel/ceramic coaxial cable sensing (SSC-CCS) technology for in situ monitoring of the boiler tube temperature in existing coal-fired power plants. The novel SSC-CCS sensing technology and associated condition-based monitoring (CBM) software to be demonstrated in this project will lead to an improved understanding of the boiler tube failure mechanisms and a prognostic system to improve the overall performance, reliability, and flexibility of the nation’s coal-fired power plant fleet. A boiler tube monitoring system with distributed coaxial cable temperature sensors and a sensor acquisition system was constructed. The high-temperature coaxial cable sensor with a length of 1.3m was made by using a quartz tube (1mm inner diameter (ID) and 6mm outer diameter (OD)) to concentrically separate a 304 stainless-steel (SS) rod (1mm OD) and SS tube (7.94mm OD and 6.16mm ID). The sensor acquisition system includes a vector network analyzer (VNA), a radio frequency (RF) power amplifier, multiple switches and a USB hub. The distributed stainless-steel quartz coaxial cable sensor (SSQ-CCS) had a linear response to temperature with a resolution uncertainty of σ = 0.77℃. To withstand the harsh conditions of 3,300 steam pressures and 800℃ high temperatures, the sensor was shielded by a protective tube made of the same material as the boiler tube. The protection tube had an OD of 1.5 inches and a thickness of 0.25 inches. In the laboratory tests, the sensor showed good sensitivity and fast response. The drift was bounded between +0.33% and -0.67% during a test at 600℃ for 350 hours, indicating good stability of the sensor. A field test was conducted where four sensors were welded on four superheat tubes (SH-Ts) at a coal-fired power station over 400 days. Conventional thermocouples were welded to the superheater tubes alongside the coaxial cable sensors for the purpose of comparison. Two sensors were capable of distributed sensing, with three multiplexed sensing sections. The other two sensors were single section. During the 400-day test period, the power plant experienced startups and shutdowns. At the steady state operations, the temperature of the boiler tube is about 600℃ (1112°F). The sensors recorded the entire coal-firing processes (start-up, steady state, and shut-down) and the glitch event. A GSM modem and a Watchdog were added to the system to ensure reliable data recording. The GSM modem sent daily messages to plant managers and Clemson team to inform the status of the sensor system. If the system was not normally working, the Watchdog would reboot the system automatically. The new coaxial cable based distributed sensing technology has been proven to be successful in both laboratory and field tests. A comprehensive four-stage multi-physics computational framework has been developed to assist the design, optimization, installation, and operation of SSQ-CCS. With the consideration of various operation conditions, we predict the distributions of flue gas temperatures within coal-fired boilers, the temperature correlation between the boiler tube and SSQ-CCS, and the safety of SSQ-CCS. A conditional-based monitoring system is implemented as well. The computational framework developed in this work can guide the future operation of coal-fired plants and other power plants for the safety prediction of boiler operations.

01 COAL, LIGNITE, AND PEAT

Building a Simplistic Automatic Extruder: Instrument Development Opportunities for the Laboratory

This work presents an automatic extruder as a research experience for undergraduate students. The system offers a user-friendly approach to preparing vesicles, such as liposomes or polymersomes, with a defined size and polydispersity properties crucial for research in biology and macromolecules. It comprises two syringe pumps connected by a membrane filter. The setup is controlled by software. Compared to manual extrusion, this automated system provides advantages, such as precisely controlled variables. The project describes a tool to enhance undergraduate learning in science and engineering laboratories. Building an automatic extruder serves as a simplified model of a complex industrial process. It offers a clear advantage: automating a well-understood manual extrusion process. To make this project accessible, it is broken down into three manageable tasks: software development, hardware assembly, and testing procedures. This breakdown describes the software created, the hardware components used, and the testing procedures conducted for this project. All project data, including software code, testing data, and procedures, are freely available online. This allows undergraduate students to not only begin their own projects but also contribute to this educational instrument’s ongoing development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Parallel sorting algorithm classification: is manual instrumentation necessary?

Understanding parallel algorithms is crucial for accelerating scientific simulations on complex, distributed memory, high-performance computers. Modern algorithm classification approaches learn semantics directly from source code to differentiate between algorithms, however, accessing source code is not always possible. We can learn about parallel algorithms from observing their performance, as programs running the same algorithms and using the same hardware should exhibit similar performance characteristics. We present an approach to learn algorithm classes from parallel performance data directly in order to classify algorithms without access to the source code. We extend previous work to enable classifying parallel sorting algorithms using automatic instrumentation instead of requiring manual region annotations in the source code. In this work, we design and demonstrate a study for classification of parallel sorting algorithms using parallel performance data collected from automatic instrumentation, and evaluate the performance of our new methodology on classification. We leverage Caliper to collect the performance data, Thicket for our exploratory data analysis (EDA), and PyTorch and Scikit-learn to evaluate the effectiveness of random forests, support vector machines (SVMs), decision trees, neural networks, and logistic regressions on parallel performance data. Additionally, we study noise in parallel performance data, whether the removal of noise and pre-processing of the data is necessary to accurately classify parallel sorting algorithms, and determine the effectiveness of features created from performance data. In conclusion, we demonstrate classification accuracy for these five different models of up to 97.7% across four different parallel algorithm classes.

Algorithm Classification

Datum: A Scientific Metadata Catalog

The data catalog market is currently flooded with a myriad of different products, but none serve the scientific community well. There are cloud-native tools like Databricks, Snowflake,to on-premise solutions like Collibra and Datahub. The common failing of all these tools however, is their inability to serve the scientific data community directly. Most catalogs are targeted towards financial, health, or user data - not sensor or scientific domain data. They also prioritize integrations that often don’t exist or are just starting to be used in the scientific realm - all while ignoring common scientific tools and file types. Datum is a catalog which targets the scientific data directly, including the tools and networks in which those tools are used. We work with the producers and consumers of the data where they are, targeting cloud and on-premise with a focus on classified networks. Datum is an Erlang/Elixir application. Technical Features Note: The features listed below are still under development and may change, slightly, upon final delivery of the product. File Formats - Datum has the ability to read additional metadata and provides processing pipelines for the following file formats: Plain Text, PDF, LaTeX, HTML, Open Document Format (.odt), XML, CSV/TSV (and other standard delimiters), OpenDocument Database and Spreadsheets, Geo-Referenced TIFF, Common Data Format, HDF/HDF5, LabView TDMS, Excel, DeltaTables, Parquet, Apache Iceberg, Apache Hudi and many others. Metadata Collection - Scanners for the local and networked file systems and cloud storage providers. Network integration with common databases such as MSSQL and MySQL. User Plugin System - Users are able to provide either file processing, metadata extraction, or sampling plugins in the programming language of their choice. Authentication/Authorization -: OIDC integration, SCIM provisioning and EntraID integration out of the box. Full user and group management system with a “least privilege” operating mode. Governance - Customizable data governance platform; dictate and enforce required metadata, enforce data embargos, and enforce user agreements and NDAs before data access. Ability to create health checks on data, rejecting abandoned or poorly curated data and automatically removing it from the search index. Ability for users to submit corrections. Search - Semantic search is a first class citizen. No licenses to expensive, external software required. Integrated use of vectors and vector-based search allows for AI agent integration at all levels of operation. Metadata Model - Display and control data’s lineage and connections to other data and data directories. Data is modeled after a filesystem - an organization instantly recognizable and navigable by most any user. CLI and SDK - Ships with a Command Line Interface (CLI) tool and with a fully-featured Python SDK. This allows for rapid and programmatic use of Datum by every level of user. Minimal Infrastructure - Datum ships as a single executable file and can be run on any operating system and most CPU architectures. Datum has no reliance on external databases, search indexing tools, or other outside services - and it runs equally well on edge computing devices, cloud services, or in a clustered HPC environment.

darrington, john

Model Validation Database for Fires Involving Fuels at Liquefied Natural Gas Facilities (Version 2)

This document provides a description of the model evaluation protocol (MEP) database for fires involving liquefied natural gas (LNG) and processing fuels at LNG facilities. The purpose of the MEP is to provide procedures regarding the assessment of a model’s suitability to predict thermal exclusion zones resulting from a fire. The database includes measurements from pool fire, jet fire, and fireball experiments which are provided in a spreadsheet. Users are to enter model results into the spreadsheet which automatically generates statistical performance measures and graphical comparisons with the experimental data. The intent of this document is to provide a description of the experiments and of the procedure required to carry out the validation portion of the MEP. In addition, the statistical performance measures, measurements for comparisons, and parameter variation are provided.

03 NATURAL GAS

Machine Learning Atom Probe Tomography Tool For Automatic And Fast Clustering

The software uses a YOLO11 segmentation model trained on synthetic data to analyze APT datasets. The workflow operates as follows: 1. Data Slicing: The APT dataset is divided into multiple 2D cross-sections of a specified thickness. 2. Segmentation: The model identifies point-dense regions within each 2D slice. 3. 3D Reconstruction: Detected regions (masks) from all slices are combined and reconstructed back into the original 3D space, forming clusters. The integration with HPC resources enables the software to process large-scale APT datasets efficiently. This combination of automation and scalability reduces manual intervention, improves reproducibility, and accelerates the clustering workflow.

Tang, Yalei [Idaho National Laboratory (INL), Idah

Introducing Molecular Hypernetworks for Discovery in Multidimensional Metabolomics Data

Orthogonal separations of data from high-resolution mass spectrometry can provide insight into sample composition and address challenges of complete annotation of molecules in untargeted metabolomics. “Molecular networks” (MNs), as used in the Global Natural Products Social Molecular Networking platform, are a prominent strategy for exploring and visualizing molecular relationships and improving annotation. MNs are mathematical graphs showing the relationships between measured multidimensional data features. MNs also show promise for using network science algorithms to automatically identify targets for annotation candidates and to dereplicate features associated with a single molecular identity. Here, this paper introduces “molecular hypernetworks” (MHNs) as more complex MN models able to natively represent multiway relationships among observations. Compared to MNs, MHNs can more parsimoniously represent the inherent complexity present among groups of observations, initially supporting improved exploratory data analysis and visualization. MHNs also promise to increase confidence in annotation propagation, for both human and analytical processing. We first illustrate MHNs with simple examples, and build them from liquid chromatography- and ion mobility spectrometry-separated MS data. We then describe a method to construct MHNs directly from existing MNs as their “clique reconstructions”, demonstrating their utility by comparing examples of previously published graph-based MNs to their respective MHNs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Building Datasets and Training Methods for ML Based Magnet Quench Detection

Detecting quenches in superconducting (SC) magnets during training is a challenging process that involves capturing physical events that occur at different frequencies and appear as various signal features. These events may be correlated across instrumentation type, thermal cycle, and ramp. These events together build a more complete picture of continuous processes occurring in the magnet, and may allow us to flag potential precursors for quench detection. We present our work on building an automatic machine learning (ML) based quench detection system. We build upon our existing work on unsupervised auto-encoders for acoustic sensors and quench antenna (QA) by first establishing a supervised ML training pipeline. We show the results of an event tagging, analysis, and simulation framework on our QA and acoustic data which are used concurrently to build a training dataset for a supervised implementation. We then show how this supervised training can be used as a prior in a semi-supervised framework and compare this to the unsupervised neural network auto-encoder performance.This allows us to have a more concrete understanding of the performance of our algorithms relative to physical events occurring in the magnet, and also provides a baseline software tool to generically evaluate our quench prediction autoencoders under completely unsupervised, supervised, and semi-supervised training conditions.

Khan, Maira [Fermilab]

Cation Data for the East River Watershed, Colorado (2014-2025)

This data package contains mean values for cation concentration for water samples taken from the East River Watershed in Colorado. Inductively coupled plasma mass spectrometry (ICP-MS) has been used to measure the concentrations of elements of interest simultaneously for the East River Watershed, Colorado groundwater and surface water samples to inform insights on the biogeochemistry processes within the watershed. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. For samples collected prior to 06-16-2021, the instrumentation, Elan DRC II, PerkinElmer SCIEX, automatically switches among the three models necessary to analyze all 37 elements. These 37 elements include: (1) Lithium (Li), Beryllium (Be), Boron (B), Sodium (Na), Magnesium (Mg), Aluminium (Al), Silicon (Si), Phosphorus (P), Titanium (Ti), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Caesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th), Uranium (U) using standard model, argon Ar as reaction gas, (2) Potassium (K), Calcium (Ca), Vanadium (V), Chromium (Cr), Manganese (Mn), Iron (Fe) using dynamic reaction cell (DRC) model, ammonia NH3 as reaction gas, and (3) Phosphorus (P) and Selenium (Se) using DRC model, oxygen O2 as reaction gas. Note for the samples with higher concentrations of chloride (Cl-), asenic (As) concentrations were analysed with DRC model (oxygen O2 as reaction gas) to avoid the interference of chloride. For samples collected on and after 06-16-2021, an advanced Agilent 8900 triple quadrupole inductively coupled plasma mass spectrometry system (Agilent 8900 QQQ ICP-MS, Agilent Technologies) has been used to measure the concentrations of interested 36 elements simultaneously for environmental samples, including (1) Lithium (Li), Beryllium (Be) and Boron (B) using standard no gas mode, (2) Sodium (Na), Magnesium (Mg), Aluminium (Al) Phosphorus (P), Potassium (K), Chromium (Cr), Manganese (Mn), Iron (Fe), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Cesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th) and Uranium (U) using standard helium (He) collision mode, (3) Titanium (Ti) and Vanadium (V) using high Energy (HEHe) helium (He) collision mode, and (4) Silicon (Si), Calcium (Ca) and Selenium (Se) using standard H2 reaction mode. All samples were prepared/diluted with 2% (v/v) ultrapure nitric acid in Milli-Q water (18.2 mega ohm-cm), and analyzed under a rigorous quality assurance and quality control (QA/QC) process. This data package contains (1) a zip file (cation_data_2014_2025.zip) containing a total of 5,849 files: 5.848 data files of cation data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v6_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v6_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; (4) PDF and docx files for the detemination of Method Detection Limits (MDLs) for ICP-MS PerkinElmer DRC II instrumentation (Detemination_of_Method_Detection_Limits__MDLs__for_ICP_MS__PerkinElmer_Elan_DRC_II__LBL_Bldg74_Lab214D) for samples before November 2021; (5) PDF and docx files for the determination of MDLs for ICP-MS Agilent 8900 QQQ instrumentation (ICP_MS_Analysis_detection_limits_and_QA_QC_WenmingDong_updated_2026-08-06) for samples November 2021 and onward. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 113 locations containing cation data. Update on 2021-04-11: Added Detemination of Method Detection Limits (MDLs) for ICP-MS document, which can be accessed as a PDF or with Microsoft Word. Update on 2022-06-10: versioned updates to this dataset was made along with these changes: (1) updated cation data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) removed suffix and prefix on two variables (“aqberylliumion_asberyllium” and “aqlithiumion_aslithium”), (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-10-16. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Updated versions of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-06, of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021.

54 ENVIRONMENTAL SCIENCES

Automated Scoring of Morphological Changes in Images of Pentaerythritol Tetranitrate

Recent advances in characterization techniques that generate large datasets of material microstructure images require robust, automated image-processing. We applied an unsupervised anomaly detection method called feature anomaly detection system (FADS) to automatically detect and quantify microstructure changes in images of the explosive pentaerythritol tetranitrate (PETN) aged at various temperatures. We demonstrated the FADS approach on two-dimensional images extracted from computed tomography scans, but the same technique can be readily applied to other imaging modalities. FADS calculates anomaly scores on the basis of differences in filter activations of nominal and test data in pretrained convolutional neural networks. The FADS scores successfully differentiated between pristine PETN and PETN aged at a temperature where material coarsening occurred. Morphological metric analysis of segmented images verified observed trends in FADS scores as a function of aging temperature and aging time, specifically by calculating volume fractions, specific boundary lengths, two-point correlation functions, and local thicknesses. Here, the FADS technique has two important advantages compared to traditional morphological analysis: First, it uses grayscale images as input, rather than images that are segmented to separate the appropriate phases; and second, FADS scores capture any type of changes among image sets, rather than requiring prior knowledge or selection of a relevant set of metrics.

Accelerated aging

The FRB-searching Pipeline of the Tianlai Cylinder Pathfinder Array

This paper presents the design, calibration, and survey strategy of the Fast Radio Burst (FRB) digital backend and its real-time data processing pipeline employed in the Tianlai Cylinder Pathfinder Array. The array, consisting of three parallel cylindrical reflectors and equipped with 96 dual-polarization feeds, is a radio interferometer array designed for conducting drift scans of the northern celestial semi-sphere. The FRB digital backend enables the formation of 96 digital beams, effectively covering an area of approximately 40 square degrees with the 3 dB beam. Our pipeline demonstrates the capability to conduct an automatic search of FRBs, detecting at quasi-real-time and classifying FRB candidates automatically. The current FRB searching pipeline has an overall recall rate of 88%. During the commissioning phase, we successfully detected signals emitted by four well-known pulsars: PSR B0329+54, B2021+51, B0823+26, and B2020+28. We report the first discovery of an FRB by our array, designated as FRB 20220414A. We also investigate the optimal arrangement for the digitally formed beams to achieve maximum detection rate by numerical simulation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND

CryoTEN: efficiently enhancing cryo-EM density maps using transformers

Abstract Motivation Cryogenic electron microscopy (cryo-EM) is a core experimental technique used to determine the structure of macromolecules such as proteins. However, the effectiveness of cryo-EM is often hindered by the noise and missing density values in cryo-EM density maps caused by experimental conditions such as low contrast and conformational heterogeneity. Although various global and local map-sharpening techniques are widely employed to improve cryo-EM density maps, it is still challenging to efficiently improve their quality for building better protein structures from them. Results In this study, we introduce CryoTEN—a 3D UNETR++ style transformer to improve cryo-EM maps effectively. CryoTEN is trained using a diverse set of 1295 cryo-EM maps as inputs and their corresponding simulated maps generated from known protein structures as targets. An independent test set containing 150 maps is used to evaluate CryoTEN, and the results demonstrate that it can robustly enhance the quality of cryo-EM density maps. In addition, automatic de novo protein structure modeling shows that protein structures built from the density maps processed by CryoTEN have substantially better quality than those built from the original maps. Compared to the existing state-of-the-art deep learning methods for enhancing cryo-EM density maps, CryoTEN ranks second in improving the quality of density maps, while running >10 times faster and requiring much less GPU memory than them. Availability and implementation The source code and data are freely available at https://github.com/jianlin-cheng/cryoten.

Biochemistry & Molecular Biology

The Art of Automation: Translating Electron Microscopy Workflows Into Automated Processes

Acquiring data using a scanning transmission electron microscope (STEM) is a complex, multi-step process. The intricacy of the process depends on the type of sample, composition of the material, desired results of the experiment, resolution requirement and other experimental factors. Each experiment presents unique complications, such as sample drift and contamination, that the microscopist must consider when acquiring data. All these challenges are handled fluidly and expertly by experienced microscopists, but to reach new levels of innovation in material development, including greater reproducibility, throughput, and precision, the automation of these workflows is essential. The initial phase of this work involved translating intuition-based workflows into discrete, programmable steps. Some common key stages in STEM workflows are the initial tuning, scanning the sample for areas of interest, and then acquiring the data. Each stage can be broken further into specific parameter adjustments, such as aberration correction and dwell time optimization, depending on the experiment. When deconstructing various experiments each step was assessed for automation feasibility based on the amount of real time operator decisions. There are steps that lend themselves to automation more readily than others, such as course focusing and sample screening, but there is potential for full automation of all stages with time. As an initial step, an automated montage routine was developed, allowing for the efficient acquisition of large portions of the sample without requiring continuous intervention from the operator. The automation of this small process of the procedure demonstrates the value of this capability. A major challenge in automation arises from discrepancies between commanded, reported and actual stage movements. Using systematic tests, stage movement was quantified. This error can be corrected algorithmically for more accurate workflows in the future. Expanding automation capabilities would result in larger, more efficient data acquisition which allows for more robust statistical analysis. Additionally, this work lays the groundwork for a closed loop system where machine learning algorithms would intake automatically acquired data and make real time decisions. By progressively automating this instrument, this work establishes the foundation for fully automated experimentation in transmission electron microscopy.

97 MATHEMATICS AND COMPUTING

Convergence of Emerging Technologies - EAGL Test Information

The Emergency Automatic Gunshot Detection and Lockdown (EAGL) system provides automatic, autonomous, and timely gunshot detection in both indoor and outdoor environments. This system uses both wired and wireless devices. Self-contained wireless EAGL sensors passively “listen” for gunshot events. These devices also perform a single, daily supervisory heartbeat (HB) function to include a device self-check with reporting capability. Transmissions are received by an assigned EAGL Gateway, which translates the RF sensor data to a PoE network format solely for use by the EAGL system server. The server then performs additional processes after data receipt, which include but are not limited to: event validation and logging, GUI presentation, notifications, and other independent operations.

47 OTHER INSTRUMENTATION